Wall clock time and date at job start Fri Jan 17 2020 00:04:13 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.22303 * 1 3 3 O 1.22306 * 119.99939 * 2 1 4 4 C 1.47480 * 120.00203 * 179.97438 * 2 1 3 5 5 C 1.38717 * 119.77209 * 179.97438 * 4 2 1 6 6 C 1.40193 * 119.54125 * 179.97438 * 5 4 2 7 7 C 1.40891 * 121.18389 * 180.02562 * 6 5 4 8 8 C 1.36617 * 118.14769 * 179.19969 * 7 6 5 9 9 C 1.39274 * 119.88858 * 0.82646 * 8 7 6 10 10 N 1.31154 * 121.75203 * 359.43008 * 9 8 7 11 11 C 1.33496 * 121.41275 * 359.97438 * 10 9 8 12 12 C 1.41399 * 120.81958 * 180.02562 * 11 10 9 13 13 N 1.39512 * 120.00708 * 0.02562 * 12 11 10 14 14 C 1.46506 * 119.99724 * 179.72462 * 13 12 11 15 15 C 1.50699 * 109.46928 * 180.02562 * 14 13 12 16 16 C 1.38364 * 119.87873 * 269.71993 * 15 14 13 17 17 C 1.37978 * 120.12410 * 179.76167 * 16 15 14 18 18 C 1.39391 * 119.87211 * 0.54227 * 17 16 15 19 Xx 1.57003 * 120.11775 * 179.69725 * 18 17 16 20 19 O 1.41997 * 119.99779 * 180.02562 * 19 18 17 21 20 O 1.41996 * 120.00195 * 0.02562 * 19 18 17 22 21 C 1.39382 * 119.76189 * 359.71239 * 18 17 16 23 22 C 1.37982 * 119.87364 * 0.02562 * 22 18 17 24 23 C 1.36357 * 119.97951 * 179.72902 * 12 11 10 25 24 H 1.07991 * 120.23063 * 0.02562 * 5 4 2 26 25 H 1.08003 * 120.92187 * 359.97438 * 7 6 5 27 26 H 1.07999 * 120.04975 * 180.23102 * 8 7 6 28 27 H 1.07993 * 119.12096 * 179.40766 * 9 8 7 29 28 H 0.96999 * 120.00196 * 359.72145 * 13 12 11 30 29 H 1.09004 * 109.47073 * 299.99848 * 14 13 12 31 30 H 1.09000 * 109.47212 * 59.99931 * 14 13 12 32 31 H 1.07999 * 119.93881 * 0.02657 * 16 15 14 33 32 H 1.08003 * 120.06197 * 180.23591 * 17 16 15 34 33 H 0.96702 * 114.00227 * 180.02562 * 20 19 18 35 34 H 0.96699 * 114.00612 * 180.02562 * 21 19 18 36 35 H 1.08002 * 120.06436 * 179.97438 * 22 18 17 37 36 H 1.08002 * 119.93579 * 179.97438 * 23 22 18 38 37 H 1.08004 * 119.58843 * 180.25695 * 24 12 11 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2230 0.0000 0.0000 3 8 1.8346 1.0592 0.0000 4 6 1.9605 -1.2772 0.0006 5 6 3.3476 -1.2716 0.0000 6 6 4.0437 -2.4885 0.0011 7 6 5.4522 -2.5233 0.0012 8 6 6.0668 -3.7432 0.0191 9 6 5.3007 -4.9064 0.0192 10 7 3.9897 -4.8693 0.0135 11 6 3.3264 -3.7108 0.0079 12 6 1.9127 -3.6855 0.0024 13 7 1.1934 -4.8809 0.0033 14 6 -0.2714 -4.8545 0.0037 15 6 -0.7993 -6.2660 0.0054 16 6 -1.0465 -6.9108 -1.1936 17 6 -1.5252 -8.2049 -1.1980 18 6 -1.7704 -8.8585 0.0085 19 8 -2.5712 -10.9918 1.2408 20 8 -2.5712 -10.9948 -1.2187 21 6 -1.5245 -8.2023 1.2134 22 6 -1.0407 -6.9101 1.2059 23 6 1.2526 -2.4924 0.0022 24 1 3.8876 -0.3364 -0.0004 25 1 6.0299 -1.6107 -0.0001 26 1 7.1450 -3.8056 0.0234 27 1 5.7995 -5.8642 0.0237 28 1 1.6632 -5.7296 0.0037 29 1 -0.6251 -4.3336 0.8935 30 1 -0.6256 -4.3347 -0.8865 31 1 -0.8605 -6.4018 -2.1277 32 1 -1.7143 -8.7086 -2.1344 33 1 -2.9086 -11.8925 1.1408 34 1 -2.9094 -11.8949 -1.1166 35 1 -1.7132 -8.7040 2.1510 36 1 -0.8502 -6.4006 2.1389 37 1 0.1726 -2.4804 0.0022 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018408847.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:04:13 Heat of formation + Delta-G solvation = 44.736735 kcal Electronic energy + Delta-G solvation = -25479.002614 eV Core-core repulsion = 21420.573457 eV Total energy + Delta-G solvation = -4058.429157 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 310.114 amu Computer time = 1.19 seconds Orbital eigenvalues (eV) -42.70851 -41.07754 -40.07454 -39.15297 -37.16694 -35.18262 -34.66897 -32.82967 -32.72101 -32.13443 -31.14426 -30.62010 -30.24114 -27.28916 -26.15220 -25.19697 -24.13754 -23.20492 -22.61835 -21.70218 -19.82035 -18.93269 -18.47924 -17.62801 -17.19863 -17.05910 -16.64389 -16.47421 -16.34708 -16.17873 -15.90391 -15.62534 -15.28798 -15.13713 -14.82011 -14.80737 -14.41785 -14.29531 -14.10694 -13.79304 -13.41370 -13.41273 -13.10252 -12.98836 -12.60214 -12.21827 -11.06299 -10.75103 -10.65400 -10.61401 -10.53360 -10.38478 -10.33524 -10.07874 -9.30136 -9.27474 -9.20302 -8.46216 -6.37246 -2.01672 -1.02044 -0.67202 -0.66698 -0.26052 0.44809 1.11022 1.26034 2.09438 2.42917 2.50606 2.83738 2.95615 3.07523 3.20278 3.20748 3.31075 3.34238 3.41651 3.54501 3.65887 3.68086 3.73890 4.01632 4.07696 4.13416 4.18800 4.25954 4.31679 4.36129 4.58403 4.60028 4.63607 4.73711 4.79445 4.88219 4.97720 5.00444 5.10490 5.20153 5.31756 5.46159 6.31128 7.56861 7.67940 7.81363 8.04945 Molecular weight = 310.11amu Principal moments of inertia in cm(-1) A = 0.014612 B = 0.003364 C = 0.002865 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1915.730558 B = 8322.502969 C = 9771.898488 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.704 6.704 2 C 0.501 3.499 3 O -0.712 6.712 4 C -0.130 4.130 5 C 0.075 3.925 6 C -0.129 4.129 7 C -0.001 4.001 8 C -0.143 4.143 9 C 0.159 3.841 10 N -0.468 5.468 11 C 0.114 3.886 12 C 0.286 3.714 13 N -0.524 5.524 14 C 0.122 3.878 15 C -0.107 4.107 16 C -0.019 4.019 17 C -0.131 4.131 18 C 0.314 3.686 19 O -1.089 7.089 20 O -1.089 7.089 21 C -0.131 4.131 22 C -0.019 4.019 23 C -0.058 4.058 24 H 0.169 0.831 25 H 0.188 0.812 26 H 0.193 0.807 27 H 0.207 0.793 28 H 0.443 0.557 29 H 0.160 0.840 30 H 0.160 0.840 31 H 0.215 0.785 32 H 0.144 0.856 33 H 0.235 0.765 34 H 0.235 0.765 35 H 0.144 0.856 36 H 0.215 0.785 37 H 0.180 0.820 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 31.056 20.726 -0.007 37.337 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.621 6.621 2 C 0.338 3.662 3 O -0.629 6.629 4 C -0.135 4.135 5 C 0.057 3.943 6 C -0.132 4.132 7 C -0.025 4.025 8 C -0.163 4.163 9 C -0.003 4.003 10 N -0.182 5.182 11 C -0.016 4.016 12 C 0.158 3.842 13 N -0.146 5.146 14 C 0.001 3.999 15 C -0.108 4.108 16 C -0.036 4.036 17 C -0.149 4.149 18 C 0.304 3.696 19 O -0.911 6.911 20 O -0.911 6.911 21 C -0.149 4.149 22 C -0.036 4.036 23 C -0.078 4.078 24 H 0.186 0.814 25 H 0.205 0.795 26 H 0.211 0.789 27 H 0.224 0.776 28 H 0.286 0.714 29 H 0.177 0.823 30 H 0.177 0.823 31 H 0.231 0.769 32 H 0.161 0.839 33 H 0.061 0.939 34 H 0.061 0.939 35 H 0.161 0.839 36 H 0.231 0.769 37 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges 30.628 21.732 -0.007 37.555 hybrid contribution -1.007 -2.833 0.000 3.007 sum 29.621 18.898 -0.008 35.136 Atomic orbital electron populations 1.90797 1.18638 1.90807 1.61879 1.17234 0.86087 0.86255 0.76603 1.90806 1.74094 1.35636 1.62405 1.22290 0.95491 0.97927 0.97744 1.22764 0.93313 0.99428 0.78806 1.18873 0.96465 0.92038 1.05851 1.22380 0.90923 1.02132 0.87018 1.22674 1.04946 0.91530 0.97149 1.23999 0.87747 1.01844 0.86746 1.67971 1.12547 1.26012 1.11626 1.18672 0.91735 0.90315 1.00901 1.17799 0.89182 0.86529 0.90739 1.46668 1.09037 1.08272 1.50651 1.21680 0.75412 0.92445 1.10335 1.20065 1.02017 0.96552 0.92143 1.21600 0.93431 0.86650 1.01962 1.21807 1.00859 0.94850 0.97337 1.28771 0.96282 0.47817 0.96755 1.93351 1.89216 1.23468 1.85042 1.93350 1.89171 1.23545 1.85017 1.21805 1.00824 0.94844 0.97380 1.21601 0.93390 0.86718 1.01936 1.21502 1.03910 0.88409 0.93956 0.81399 0.79454 0.78933 0.77609 0.71425 0.82275 0.82268 0.76861 0.83856 0.93878 0.93880 0.83856 0.76865 0.80255 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 19. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.70 -33.27 17.20 17.77 0.31 -32.96 16 2 C 0.50 20.11 8.00 70.26 0.56 20.67 16 3 O -0.71 -34.25 17.20 17.76 0.31 -33.95 16 4 C -0.13 -2.65 5.87 -20.14 -0.12 -2.76 16 5 C 0.08 0.89 9.34 22.86 0.21 1.10 16 6 C -0.13 -0.46 5.74 -21.29 -0.12 -0.59 16 7 C 0.00 0.00 9.89 22.54 0.22 0.23 16 8 C -0.14 1.03 10.03 22.14 0.22 1.25 16 9 C 0.16 -0.72 11.15 85.04 0.95 0.23 16 10 N -0.47 -0.25 9.56 -188.08 -1.80 -2.05 16 11 C 0.11 0.33 6.62 40.53 0.27 0.60 16 12 C 0.29 0.67 6.65 38.26 0.25 0.92 16 13 N -0.52 1.52 5.71 -343.20 -1.96 -0.44 16 14 C 0.12 -0.49 5.01 85.63 0.43 -0.06 16 15 C -0.11 -0.54 5.25 -19.80 -0.10 -0.64 16 16 C -0.02 -0.21 9.68 22.24 0.22 0.00 16 17 C -0.13 -4.14 9.75 22.49 0.22 -3.92 16 18 C 0.31 14.66 9.79 22.82 0.22 14.88 16 19 O -1.09 -95.33 17.25 -127.47 -2.20 -97.53 16 20 O -1.09 -95.33 17.25 -127.47 -2.20 -97.53 16 21 C -0.13 -4.14 9.75 22.48 0.22 -3.92 16 22 C -0.02 -0.21 9.68 22.24 0.22 0.00 16 23 C -0.06 -0.58 8.78 22.42 0.20 -0.38 16 24 H 0.17 2.01 7.61 -2.92 -0.02 1.99 16 25 H 0.19 -1.63 8.06 -2.91 -0.02 -1.65 16 26 H 0.19 -2.65 8.06 -2.91 -0.02 -2.67 16 27 H 0.21 -2.09 8.06 -2.91 -0.02 -2.12 16 28 H 0.44 -1.59 7.82 -92.71 -0.73 -2.31 16 29 H 0.16 -1.24 7.86 -2.38 -0.02 -1.26 16 30 H 0.16 -1.24 7.86 -2.39 -0.02 -1.26 16 31 H 0.21 0.12 8.06 -2.91 -0.02 0.10 16 32 H 0.14 5.50 7.77 -2.91 -0.02 5.48 16 33 H 0.23 21.07 8.90 -74.06 -0.66 20.41 16 34 H 0.23 21.07 8.90 -74.06 -0.66 20.41 16 35 H 0.14 5.50 7.77 -2.91 -0.02 5.48 16 36 H 0.21 0.12 8.06 -2.91 -0.02 0.10 16 37 H 0.18 1.53 6.15 -2.91 -0.02 1.51 16 Total: -1.00 -186.89 336.11 -5.76 -192.65 By element: Atomic # 1 Polarization: 46.47 SS G_CDS: -2.28 Total: 44.18 kcal Atomic # 6 Polarization: 23.56 SS G_CDS: 4.07 Total: 27.63 kcal Atomic # 7 Polarization: 1.26 SS G_CDS: -3.76 Total: -2.49 kcal Atomic # 8 Polarization: -258.18 SS G_CDS: -3.79 Total: -261.96 kcal Total: -186.89 -5.76 -192.65 kcal The number of atoms in the molecule is 37 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300018408847.mol2 38 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 237.385 kcal (2) G-P(sol) polarization free energy of solvation -186.887 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 50.497 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.761 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -192.648 kcal (6) G-S(sol) free energy of system = (1) + (5) 44.737 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.19 seconds